CID 39098

42023-72-3

Structural Information

Molecular Formula
C22H19NO4
SMILES
CC(=O)OC(C1=CC=CC=C1)(C2=CC=CC=C2)C(=O)OCC3=CC=CC=N3
InChI
InChI=1S/C22H19NO4/c1-17(24)27-22(18-10-4-2-5-11-18,19-12-6-3-7-13-19)21(25)26-16-20-14-8-9-15-23-20/h2-15H,16H2,1H3
InChIKey
HWYUBUDFHZDFQB-UHFFFAOYSA-N
Compound name
pyridin-2-ylmethyl 2-acetyloxy-2,2-diphenylacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

361.1314 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 362.138676 186.1
[M+Na]+ 384.120618 190.3
[M-H]- 360.124124 193.6
[M+NH4]+ 379.165223 195.6
[M+K]+ 400.094558 186.7
[M+H-H2O]+ 344.128660 175.4
[M+HCOO]- 406.129601 205.1
[M+CH3COO]- 420.145251 211.8
[M+Na-2H]- 382.106066 190.9
[M]+ 361.13085142 187.7
[M]- 361.13194858 187.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.